WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	C2H4O2
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-228.989514608 Hartree
Dipole Moment	5.5849 Debye
Server	class (270096)
CPU time	94 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.464609
2	C	0.259106
3	O	0.041920
4	O	-0.439831
5	H	0.145341
6	H	0.151227
7	H	0.151227
8	H	0.155618

Molecular Orbitals

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-19.27942
2	-	2	-	-19.11456
3	-	2	-	-10.2939
4	-	2	-	-10.21893
5	-	2	-	-1.19724
6	-	2	-	-0.90793
7	-	2	-	-0.78223
8	-	2	-	-0.63941
9	-	2	-	-0.54163
10	-	2	-	-0.51707
11	-	2	-	-0.51045
12	-	2	-	-0.44814
13	-	2	-	-0.44369
14	-	2	-	-0.40205
15	-	2	-	-0.24532
16	-	2	-	-0.24509
17	-	0	-	-0.08985
18	-	0	-	-0.01008
19	-	0	-	0.0177
20	-	0	-	0.03375
21	-	0	-	0.03533
22	-	0	-	0.06261
23	-	0	-	0.06456
24	-	0	-	0.07003
25	-	0	-	0.08749
26	-	0	-	0.11341
27	-	0	-	0.11536
28	-	0	-	0.13501
29	-	0	-	0.15984
30	-	0	-	0.20067
31	-	0	-	0.20475
32	-	0	-	0.22274
33	-	0	-	0.22705
34	-	0	-	0.24411
35	-	0	-	0.25076
36	-	0	-	0.26894
37	-	0	-	0.28554
38	-	0	-	0.31621
39	-	0	-	0.34618
40	-	0	-	0.38988
41	-	0	-	0.39417
42	-	0	-	0.42227
43	-	0	-	0.44995
44	-	0	-	0.49862
45	-	0	-	0.50335
46	-	0	-	0.51604
47	-	0	-	0.54052
48	-	0	-	0.58345
49	-	0	-	0.61304
50	-	0	-	0.62194
51	-	0	-	0.68057
52	-	0	-	0.72189
53	-	0	-	0.75721
54	-	0	-	0.79169
55	-	0	-	0.83563
56	-	0	-	0.97297
57	-	0	-	0.9772
58	-	0	-	0.98235
59	-	0	-	1.02892
60	-	0	-	1.04067
61	-	0	-	1.06881
62	-	0	-	1.11828
63	-	0	-	1.12682
64	-	0	-	1.13613
65	-	0	-	1.19458
66	-	0	-	1.22577
67	-	0	-	1.25279
68	-	0	-	1.34491
69	-	0	-	1.35705
70	-	0	-	1.4063
71	-	0	-	1.43652
72	-	0	-	1.53763
73	-	0	-	1.56532
74	-	0	-	1.62785
75	-	0	-	1.62834
76	-	0	-	1.65495
77	-	0	-	1.82024
78	-	0	-	1.83212
79	-	0	-	1.84147
80	-	0	-	1.85518
81	-	0	-	1.97632
82	-	0	-	2.08073
83	-	0	-	2.14146
84	-	0	-	2.15434
85	-	0	-	2.21219
86	-	0	-	2.25106
87	-	0	-	2.28398
88	-	0	-	2.28857
89	-	0	-	2.3612
90	-	0	-	2.47276
91	-	0	-	2.49479
92	-	0	-	2.55471
93	-	0	-	2.60496
94	-	0	-	2.68795
95	-	0	-	2.72208
96	-	0	-	2.78313
97	-	0	-	2.79563
98	-	0	-	3.07409
99	-	0	-	3.08875
100	-	0	-	3.24918
101	-	0	-	3.27573
102	-	0	-	3.29778
103	-	0	-	3.32666
104	-	0	-	3.37592
105	-	0	-	3.41195
106	-	0	-	3.42414
107	-	0	-	3.58766
108	-	0	-	3.6032
109	-	0	-	3.94211
110	-	0	-	4.15117
111	-	0	-	4.21166
112	-	0	-	4.4365
113	-	0	-	4.8589
114	-	0	-	4.88105
115	-	0	-	5.02563
116	-	0	-	5.05351
117	-	0	-	5.50918
118	-	0	-	6.12446
119	-	0	-	6.72548
120	-	0	-	6.78065
121	-	0	-	6.79678
122	-	0	-	6.91707
123	-	0	-	6.9229
124	-	0	-	6.9301
125	-	0	-	6.97404
126	-	0	-	7.08472
127	-	0	-	7.20704
128	-	0	-	7.52863
129	-	0	-	23.90968
130	-	0	-	23.96733
131	-	0	-	49.79844
132	-	0	-	49.90219
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.66049
2	C	0.36198
3	O	-0.12392
4	O	-0.45905
5	H	0.18215
6	H	0.23271
7	H	0.23271
8	H	0.23392

Natural Atomic Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999341334	-	-10.080262869
2	C1 Val(2S)	1.114827516	-	-0.317563819
3	C1 Ryd(3S)	0.001547131	-	0.660931455
4	C1 Ryd(4S)	0.000204145	-	0.764266208
5	C1 Ryd(5S)	0.000001513	-	23.303467002
6	C1 Val(2p)	1.101486894	-	-0.154002225
7	C1 Ryd(4p)	0.001393488	-	0.586412542
8	C1 Ryd(3p)	0.000205780	-	0.247448486
9	C1 Ryd(5p)	0.000124227	-	2.830361009
10	C1 Val(2p)	1.215922085	-	-0.150836052
11	C1 Ryd(4p)	0.002320476	-	0.590053864
12	C1 Ryd(3p)	0.000182933	-	0.278438478
13	C1 Ryd(5p)	0.000014223	-	2.955665761
14	C1 Val(2p)	1.216800292	-	-0.154402431
15	C1 Ryd(4p)	0.000139980	-	0.528982855
16	C1 Ryd(3p)	0.000091419	-	0.214345002
17	C1 Ryd(5p)	0.000019664	-	2.946304016
18	C1 Ryd(3d)	0.001113803	-	1.817664616
19	C1 Ryd(4d)	0.000172921	-	3.010986863
20	C1 Ryd(3d)	0.000404045	-	1.314637040
21	C1 Ryd(4d)	0.000109750	-	2.632249924
22	C1 Ryd(3d)	0.001753415	-	1.679612692
23	C1 Ryd(4d)	0.000010176	-	2.953412661
24	C1 Ryd(3d)	0.000858216	-	1.610624593
25	C1 Ryd(4d)	0.000102979	-	2.857068751
26	C1 Ryd(3d)	0.001321948	-	1.688686629
27	C1 Ryd(4d)	0.000019768	-	2.974421621
28	C2 Cor(1S)	1.999417919	-	-10.174566577
29	C2 Val(2S)	0.956539468	-	-0.271154789
30	C2 Ryd(3S)	0.006113596	-	0.654112820
31	C2 Ryd(4S)	0.000379012	-	1.789841459
32	C2 Ryd(5S)	0.000012603	-	21.598994555
33	C2 Val(2p)	1.085854242	-	-0.115501228
34	C2 Ryd(4p)	0.003845052	-	1.061414609
35	C2 Ryd(3p)	0.000687909	-	0.351687959
36	C2 Ryd(5p)	0.000392089	-	2.642817885
37	C2 Val(2p)	0.779094371	-	-0.067764183
38	C2 Ryd(4p)	0.008733767	-	0.763417491
39	C2 Ryd(3p)	0.000279446	-	0.399047290
40	C2 Ryd(5p)	0.000248770	-	2.644451478
41	C2 Val(2p)	0.788594497	-	-0.174023885
42	C2 Ryd(4p)	0.002688049	-	0.536085847
43	C2 Ryd(3p)	0.000310272	-	0.298126470
44	C2 Ryd(5p)	0.000220837	-	2.507226127
45	C2 Ryd(4d)	0.001256546	-	3.135578975
46	C2 Ryd(3d)	0.000077559	-	2.848673242
47	C2 Ryd(4d)	0.000207164	-	2.500260476
48	C2 Ryd(3d)	0.000010396	-	2.087473566
49	C2 Ryd(4d)	0.001128260	-	2.738610167
50	C2 Ryd(3d)	0.000091035	-	2.104653670
51	C2 Ryd(4d)	0.001363947	-	3.207986694
52	C2 Ryd(3d)	0.000039510	-	2.683709532
53	C2 Ryd(4d)	0.000300701	-	2.843282206
54	C2 Ryd(3d)	0.000132391	-	2.453432278
55	O3 Cor(1S)	1.999550881	-	-19.080203568
56	O3 Val(2S)	1.598565508	-	-0.940788878
57	O3 Ryd(3S)	0.007142629	-	0.872853920
58	O3 Ryd(4S)	0.000065901	-	1.845645347
59	O3 Ryd(5S)	0.000000372	-	49.049356209
60	O3 Val(2p)	1.461409227	-	-0.369930471
61	O3 Ryd(4p)	0.005445236	-	0.994335581
62	O3 Ryd(3p)	0.000275606	-	0.836056051
63	O3 Ryd(5p)	0.000085205	-	5.056822591
64	O3 Val(2p)	1.539145984	-	-0.411824606
65	O3 Ryd(4p)	0.003638020	-	0.899162023
66	O3 Ryd(3p)	0.000204333	-	0.796256991
67	O3 Ryd(5p)	0.000123406	-	5.295291373
68	O3 Val(2p)	1.488129907	-	-0.375278717
69	O3 Ryd(3p)	0.000448803	-	0.626223676
70	O3 Ryd(4p)	0.000051039	-	0.688184320
71	O3 Ryd(5p)	0.000004608	-	4.847099719
72	O3 Ryd(3d)	0.003087012	-	1.734713355
73	O3 Ryd(4d)	0.000114572	-	6.907555601
74	O3 Ryd(3d)	0.002292327	-	1.474915563
75	O3 Ryd(4d)	0.000003097	-	6.650274481
76	O3 Ryd(3d)	0.004189359	-	1.489951631
77	O3 Ryd(4d)	0.000021964	-	6.693662993
78	O3 Ryd(3d)	0.006854931	-	2.117824282
79	O3 Ryd(4d)	0.000025127	-	7.056502217
80	O3 Ryd(3d)	0.003030903	-	1.732586974
81	O3 Ryd(4d)	0.000015303	-	6.790772403
82	O4 Cor(1S)	1.999931788	-	-18.981762639
83	O4 Val(2S)	1.886229589	-	-0.883087256
84	O4 Ryd(4S)	0.003535062	-	1.296043566
85	O4 Ryd(3S)	0.000392481	-	1.052055991
86	O4 Ryd(5S)	0.000000068	-	49.613514646
87	O4 Val(2p)	1.000905311	-	-0.191207840
88	O4 Ryd(3p)	0.004248390	-	0.746409638
89	O4 Ryd(4p)	0.000151701	-	0.777328137
90	O4 Ryd(5p)	0.000015185	-	5.099007381
91	O4 Val(2p)	1.810977083	-	-0.248204006
92	O4 Ryd(3p)	0.002216114	-	0.747008963
93	O4 Ryd(4p)	0.000285828	-	0.845467783
94	O4 Ryd(5p)	0.000004577	-	4.952844767
95	O4 Val(2p)	1.745368884	-	-0.248731472
96	O4 Ryd(3p)	0.001253720	-	0.641360299
97	O4 Ryd(4p)	0.000204496	-	0.840116298
98	O4 Ryd(5p)	0.000000286	-	4.831598878
99	O4 Ryd(3d)	0.000921597	-	2.499068101
100	O4 Ryd(4d)	0.000016274	-	6.784824673
101	O4 Ryd(3d)	0.000776956	-	2.304717547
102	O4 Ryd(4d)	0.000002227	-	6.529944397
103	O4 Ryd(3d)	0.000206858	-	2.121591716
104	O4 Ryd(4d)	0.000001214	-	6.287648458
105	O4 Ryd(3d)	0.001008722	-	2.475335986
106	O4 Ryd(4d)	0.000018830	-	6.763705070
107	O4 Ryd(3d)	0.000365810	-	2.254462117
108	O4 Ryd(4d)	0.000009143	-	6.479380939
109	H5 Val(1S)	0.814225607	-	-0.037461344
110	H5 Ryd(2S)	0.002616278	-	0.774657794
111	H5 Ryd(3S)	0.000079635	-	1.869289659
112	H5 Ryd(2p)	0.000589132	-	2.523039646
113	H5 Ryd(2p)	0.000217716	-	2.328818588
114	H5 Ryd(2p)	0.000125455	-	1.687470520
115	H6 Val(1S)	0.765992705	-	-0.014561541
116	H6 Ryd(2S)	0.000736252	-	0.550649983
117	H6 Ryd(3S)	0.000084121	-	2.114975280
118	H6 Ryd(2p)	0.000117281	-	1.929097876
119	H6 Ryd(2p)	0.000159764	-	2.187692934
120	H6 Ryd(2p)	0.000203522	-	2.429881393
121	H7 Val(1S)	0.765992705	-	-0.014561541
122	H7 Ryd(2S)	0.000736252	-	0.550649983
123	H7 Ryd(3S)	0.000084121	-	2.114975280
124	H7 Ryd(2p)	0.000117281	-	1.929097876
125	H7 Ryd(2p)	0.000159764	-	2.187692934
126	H7 Ryd(2p)	0.000203522	-	2.429881393
127	H8 Val(1S)	0.764032354	-	-0.001480182
128	H8 Ryd(2S)	0.001436016	-	0.767124233
129	H8 Ryd(3S)	0.000084498	-	1.934220853
130	H8 Ryd(2p)	0.000184843	-	2.400876222
131	H8 Ryd(2p)	0.000216329	-	2.348185521
132	H8 Ryd(2p)	0.000125869	-	1.852981276

Natural Hybrid Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(C2) 1s(28.06%)p2.56(71.80%)d0.01(0.14%)	1.006307313	-	-0.173832464
2	BD(1)C2(C1) 2s(38.82%)p1.58(61.15%)d0.00(0.03%)	0.990963705	-	-0.164326400
3	BD(1)C1(H6) 1s(23.53%)p3.25(76.37%)d0.00(0.10%)	1.211223409	-	-0.195637256
4	BD(1)H6(C1) 6s(99.97%)p0.00(0.03%)	0.766195974	-	-0.012741725
5	BD(1)C1(H7) 1s(23.53%)p3.25(76.37%)d0.00(0.10%)	1.211223409	-	-0.195637256
6	BD(1)H7(C1) 7s(99.97%)p0.00(0.03%)	0.766195974	-	-0.012741725
7	BD(1)C1(H8) 1s(24.96%)p3.00(74.97%)d0.00(0.07%)	1.227509245	-	-0.195610805
8	BD(1)H8(C1) 8s(99.97%)p0.00(0.03%)	0.764260729	-	0.000679615
9	BD(1)C2(O3) 2s(27.99%)p2.57(71.84%)d0.01(0.16%)	0.639650852	-	-0.036300080
10	BD(1)O3(C2) 3s(39.79%)p1.50(59.83%)d0.01(0.38%)	1.378552789	-	-0.604784424
11	BD(2)C2(O3) 2s(0.00%)p1.00(99.82%)d0.00(0.18%)	0.790521327	-	-0.174004303
12	BD(2)O3(C2) 3s(0.00%)p1.00(99.72%)d0.00(0.28%)	1.491832694	-	-0.377238300
13	BD(1)C2(H5) 2s(33.40%)p1.99(66.54%)d0.00(0.05%)	1.200055041	-	-0.218200373
14	BD(1)H5(C2) 5s(99.92%)p0.00(0.08%)	0.814866081	-	-0.032344345
15	BD(1)O3(O4) 3s(21.21%)p3.70(78.56%)d0.01(0.23%)	1.266156585	-	-0.475429432
16	BD(1)O4(O3) 4s(8.81%)p10.33(91.01%)d0.02(0.19%)	0.736540493	-	-0.195048085
17	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999337712	-	-10.080129269
18	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999416306	-	-10.174799908
19	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999551234	-	-19.080574551
20	CR(1)O4 s(100.00%)	1.999931603	-	-18.981991339
21	LP(1)O3 s(39.15%)p1.55(60.73%)d0.00(0.11%)	1.974348618	-	-0.636698749
22	LP(1)O4 s(83.33%)p0.20(16.66%)d0.00(0.00%)	1.992628648	-	-0.796871778
23	LP(2)O4 s(8.25%)p11.12(91.73%)d0.00(0.03%)	1.979545327	-	-0.307483120
24	LP(3)O4 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.746432395	-	-0.249360919
25	RY*(1)C1 s(15.51%)p4.93(76.42%)d0.52(8.07%)	0.002661443	-	0.890383212
26	RY*(2)C1 s(35.25%)p1.77(62.28%)d0.07(2.47%)	0.000790907	-	0.563379975
27	RY*(3)C1 s(0.00%)p1.00(15.53%)d5.44(84.47%)	0.000530885	-	1.240701437
28	RY*(4)C1 s(34.70%)p1.36(47.16%)d0.52(18.14%)	0.000328232	-	0.746170903
29	RY*(5)C1 s(2.12%)p19.81(41.90%)d26.46(55.98%)	0.000275073	-	1.933757184
30	RY*(6)C1 s(0.00%)p1.00(30.15%)d2.32(69.85%)	0.000168915	-	0.837793345
31	RY*(7)C1 s(2.78%)p19.02(52.90%)d15.94(44.32%)	0.000105681	-	1.021104312
32	RY*(8)C1 s(4.52%)p20.53(92.91%)d0.57(2.56%)	0.000002005	-	1.288728336
33	RY*(9)C1 s(0.85%)p99.99(98.44%)d0.83(0.70%)	0.000002428	-	2.923595984
34	RY*(10)C1 s(7.13%)p10.24(73.04%)d2.78(19.83%)	0.000010425	-	0.686461063
35	RY*(11)C1 s(0.00%)p1.00(31.99%)d2.13(68.01%)	-0.000000000	-	1.441416680
36	RY*(12)C1 s(0.00%)p1.00(97.34%)d0.03(2.66%)	0.000000000	-	2.954291059
37	RY*(13)C1 s(7.60%)p0.93(7.05%)d11.24(85.35%)	0.000002249	-	1.659597716
38	RY*(14)C1 s(9.07%)p0.59(5.36%)d9.43(85.57%)	0.000001367	-	2.932865299
39	RY*(15)C1 s(98.60%)p0.01(1.26%)d0.00(0.13%)	0.000000092	-	22.945610125
40	RY*(16)C1 s(0.00%)p1.00(33.51%)d1.98(66.49%)	0.000000000	-	2.210496063
41	RY*(17)C1 s(0.00%)p1.00(90.71%)d0.10(9.29%)	-0.000000000	-	0.525298956
42	RY*(18)C1 s(0.00%)p1.00(0.93%)d99.99(99.07%)	-0.000000000	-	3.056981223
43	RY*(19)C1 s(64.09%)p0.17(11.09%)d0.39(24.82%)	0.000003345	-	1.082148424
44	RY*(20)C1 s(0.56%)p2.98(1.66%)d99.99(97.78%)	0.000000135	-	3.312348352
45	RY*(21)C1 s(16.75%)p1.53(25.56%)d3.44(57.69%)	0.000004413	-	1.146970161
46	RY*(22)C1 s(0.39%)p8.52(3.31%)d99.99(96.31%)	0.000001436	-	3.029721911
47	RY*(1)C2 s(31.22%)p2.01(62.68%)d0.20(6.10%)	0.009622239	-	0.887642542
48	RY*(2)C2 s(0.79%)p99.99(86.59%)d15.92(12.62%)	0.002719705	-	1.255316757
49	RY*(3)C2 s(0.00%)p1.00(97.09%)d0.03(2.91%)	0.001738457	-	0.569306254
50	RY*(4)C2 s(29.19%)p1.86(54.33%)d0.56(16.48%)	0.001164393	-	0.975841365
51	RY*(5)C2 s(0.00%)p1.00(1.44%)d68.53(98.56%)	0.000990726	-	2.133214344
52	RY*(6)C2 s(17.62%)p3.52(61.95%)d1.16(20.43%)	0.000599547	-	1.472109852
53	RY*(7)C2 s(29.02%)p1.16(33.59%)d1.29(37.38%)	0.000412232	-	2.469574728
54	RY*(8)C2 s(20.31%)p3.40(69.09%)d0.52(10.60%)	0.000101568	-	0.994809175
55	RY*(9)C2 s(29.30%)p1.10(32.34%)d1.31(38.36%)	0.000052412	-	1.672765170
56	RY*(10)C2 s(91.20%)p0.01(0.67%)d0.09(8.13%)	0.000001685	-	18.639234473
57	RY*(11)C2 s(0.00%)p1.00(99.40%)d0.01(0.60%)	-0.000000000	-	0.292282849
58	RY*(12)C2 s(0.00%)p1.00(99.54%)d0.00(0.46%)	-0.000000000	-	2.580743289
59	RY*(13)C2 s(13.41%)p0.84(11.31%)d5.61(75.28%)	0.000000275	-	2.556257104
60	RY*(14)C2 s(0.83%)p3.32(2.74%)d99.99(96.43%)	0.000000698	-	2.739877920
61	RY*(15)C2 s(0.00%)p1.00(2.56%)d38.04(97.44%)	-0.000000000	-	2.495348632
62	RY*(16)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	2.206003162
63	RY*(17)C2 s(19.10%)p3.64(69.50%)d0.60(11.40%)	0.000001305	-	2.108846783
64	RY*(18)C2 s(0.00%)p1.00(0.16%)d99.99(99.84%)	-0.000000000	-	2.495518210
65	RY*(19)C2 s(0.93%)p99.86(92.56%)d7.03(6.52%)	0.000002200	-	2.171646871
66	RY*(20)C2 s(0.67%)p0.45(0.30%)d99.99(99.03%)	0.000000065	-	2.790741831
67	RY*(21)C2 s(1.29%)p7.28(9.36%)d69.46(89.35%)	0.000002225	-	2.859654272
68	RY*(22)C2 s(14.90%)p0.90(13.46%)d4.81(71.64%)	0.000002446	-	5.448769615
69	RY*(1)O3 s(30.68%)p1.76(54.09%)d0.50(15.23%)	0.006148775	-	0.812316224
70	RY*(2)O3 s(0.00%)p1.00(8.56%)d10.68(91.44%)	0.003099424	-	1.458424236
71	RY*(3)O3 s(0.71%)p40.13(28.57%)d99.35(70.72%)	0.002369581	-	1.830674731
72	RY*(4)O3 s(33.62%)p1.19(39.89%)d0.79(26.49%)	0.000895058	-	1.240227761
73	RY*(5)O3 s(5.95%)p11.25(66.95%)d4.55(27.10%)	0.000539866	-	1.297283139
74	RY*(6)O3 s(0.00%)p1.00(81.23%)d0.23(18.77%)	0.000208984	-	0.832729311
75	RY*(7)O3 s(26.99%)p1.21(32.53%)d1.50(40.48%)	0.000161581	-	1.710818175
76	RY*(8)O3 s(2.42%)p5.87(14.22%)d34.41(83.36%)	0.000030171	-	2.123922766
77	RY*(9)O3 s(1.48%)p57.77(85.37%)d8.90(13.15%)	0.000003506	-	4.882457351
78	RY*(10)O3 s(94.72%)p0.01(1.01%)d0.05(4.27%)	0.000002192	-	1.984076106
79	RY*(11)O3 s(0.00%)p1.00(99.64%)d0.00(0.36%)	-0.000000000	-	0.794756081
80	RY*(12)O3 s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.000000000	-	4.856979258
81	RY*(13)O3 s(1.07%)p80.85(86.88%)d11.20(12.04%)	0.000009445	-	0.909427677
82	RY*(14)O3 s(0.11%)p21.99(2.40%)d99.99(97.49%)	0.000001501	-	6.757924459
83	RY*(15)O3 s(0.35%)p99.99(97.19%)d7.04(2.46%)	0.000001534	-	4.978285552
84	RY*(16)O3 s(0.00%)p1.00(0.47%)d99.99(99.53%)	0.000000000	-	6.623228059
85	RY*(17)O3 s(0.00%)p1.00(7.30%)d12.71(92.70%)	-0.000000000	-	1.384956282
86	RY*(18)O3 s(0.00%)p1.00(3.14%)d30.89(96.86%)	0.000000000	-	6.521198739
87	RY*(19)O3 s(99.92%)p0.00(0.03%)d0.00(0.06%)	0.000000024	-	49.034564677
88	RY*(20)O3 s(0.23%)p2.92(0.69%)d99.99(99.08%)	0.000000098	-	6.896182909
89	RY*(21)O3 s(1.56%)p57.68(90.12%)d5.33(8.32%)	0.000007103	-	0.801949691
90	RY*(22)O3 s(0.02%)p42.81(0.94%)d99.99(99.04%)	0.000000493	-	6.720363333
91	RY*(1)O4 s(14.65%)p4.84(70.94%)d0.98(14.41%)	0.001917112	-	1.140386668
92	RY*(2)O4 s(0.00%)p1.00(82.67%)d0.21(17.33%)	0.001381338	-	1.130654857
93	RY*(3)O4 s(48.45%)p0.92(44.70%)d0.14(6.85%)	0.000432868	-	0.936622875
94	RY*(4)O4 s(33.38%)p1.74(58.03%)d0.26(8.59%)	0.000192193	-	1.295324284
95	RY*(5)O4 s(20.19%)p1.21(24.34%)d2.75(55.47%)	0.000027437	-	1.851796616
96	RY*(6)O4 s(34.52%)p1.52(52.41%)d0.38(13.07%)	0.000001758	-	1.065447258
97	RY*(7)O4 s(99.98%)p0.00(0.01%)d0.00(0.01%)	0.000000003	-	49.537171913
98	RY*(8)O4 s(0.02%)p99.99(99.98%)d0.32(0.01%)	0.000000468	-	4.952649932
99	RY*(9)O4 s(12.13%)p2.68(32.53%)d4.56(55.34%)	0.000004107	-	1.695477522
100	RY*(10)O4 s(15.27%)p5.19(79.33%)d0.35(5.40%)	0.000002860	-	0.925287322
101	RY*(11)O4 s(0.00%)p1.00(99.27%)d0.01(0.73%)	0.000000399	-	0.569733207
102	RY*(12)O4 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000019	-	4.832620672
103	RY*(13)O4 s(9.52%)p3.63(34.58%)d5.87(55.91%)	0.000004467	-	1.858810885
104	RY*(14)O4 s(0.07%)p1.73(0.12%)d99.99(99.81%)	0.000000835	-	6.824207880
105	RY*(15)O4 s(0.00%)p1.00(13.47%)d6.42(86.53%)	0.000000175	-	2.147062334
106	RY*(16)O4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000222	-	6.525820897
107	RY*(17)O4 s(0.00%)p1.00(4.63%)d20.58(95.37%)	0.000000081	-	2.061390493
108	RY*(18)O4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000010	-	6.290324581
109	RY*(19)O4 s(0.30%)p99.99(98.14%)d5.15(1.56%)	0.000001137	-	4.926686917
110	RY*(20)O4 s(7.12%)p0.19(1.34%)d12.86(91.54%)	0.000000864	-	6.501048399
111	RY*(21)O4 s(2.57%)p1.14(2.93%)d36.70(94.49%)	0.000001249	-	2.415861026
112	RY*(22)O4 s(1.43%)p0.87(1.25%)d67.95(97.32%)	0.000000124	-	6.436810844
113	RY*(1)H5 s(99.66%)p0.00(0.34%)	0.002656234	-	0.770896893
114	RY*(2)H5 s(0.00%)p1.00(100.00%)	0.000125455	-	1.687470520
115	RY*(3)H5 s(30.65%)p2.26(69.35%)	0.000101605	-	2.294858561
116	RY*(4)H5 s(67.20%)p0.49(32.80%)	0.000071344	-	1.860979648
117	RY*(5)H5 s(2.56%)p37.99(97.44%)	0.000033104	-	2.563953586
118	RY*(1)H6 s(95.30%)p0.05(4.70%)	0.000771117	-	0.665350973
119	RY*(2)H6 s(27.05%)p2.70(72.95%)	0.000110517	-	1.954170569
120	RY*(3)H6 s(0.20%)p99.99(99.80%)	0.000107349	-	1.871719958
121	RY*(4)H6 s(74.13%)p0.35(25.87%)	0.000075290	-	2.135007469
122	RY*(5)H6 s(3.35%)p28.89(96.65%)	0.000033398	-	2.584228681
123	RY*(1)H7 s(95.30%)p0.05(4.70%)	0.000771117	-	0.665350973
124	RY*(2)H7 s(27.05%)p2.70(72.95%)	0.000110517	-	1.954170569
125	RY*(3)H7 s(0.20%)p99.99(99.80%)	0.000107349	-	1.871719958
126	RY*(4)H7 s(74.13%)p0.35(25.87%)	0.000075290	-	2.135007469
127	RY*(5)H7 s(3.35%)p28.89(96.65%)	0.000033398	-	2.584228682
128	RY*(1)H8 s(99.12%)p0.01(0.88%)	0.001450235	-	0.785758659
129	RY*(2)H8 s(22.98%)p3.35(77.02%)	0.000117871	-	2.023251288
130	RY*(3)H8 s(0.00%)p1.00(100.00%)	0.000125869	-	1.852981276
131	RY*(4)H8 s(58.43%)p0.71(41.57%)	0.000086771	-	2.243514332
132	RY*(5)H8 s(19.50%)p4.13(80.50%)	0.000038435	-	2.395722754

Natural Bond Orbitals

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-C2	580, 581	1.985404287	-	-0.715267092
2	BD(1)C1-H6	582, 583	1.966851792	-	-0.551226022
3	BD(1)C1-H7	584, 585	1.966851792	-	-0.551226022
4	BD(1)C1-H8	586, 587	1.986444483	-	-0.553889284
5	BD(1)C2-O3	588, 589	1.997170994	-	-1.093510291
6	BD(2)C2-O3	590, 591	1.987874033	-	-0.464768692
7	BD(1)C2-H5	592, 593	1.988586571	-	-0.594719038
8	BD(1)O3-O4	594, 595	1.987135544	-	-0.840341118
9	CR(1)C1	596	1.999337712	-	-10.080129269
10	CR(1)C2	597	1.999416306	-	-10.174799908
11	CR(1)O3	598	1.999551234	-	-19.080574551
12	CR(1)O4	599	1.999931603	-	-18.981991339
13	LP(1)O3	600	1.974348618	-	-0.636698749
14	LP(1)O4	601	1.992628648	-	-0.796871778
15	LP(2)O4	602	1.979545327	-	-0.307483120
16	LP(3)O4	603	1.746432395	-	-0.249360919
17	RY*(1)C1	604	0.002661443	-	0.890383212
18	RY*(2)C1	605	0.000790907	-	0.563379975
19	RY*(3)C1	606	0.000530885	-	1.240701437
20	RY*(4)C1	607	0.000328232	-	0.746170903
21	RY*(5)C1	608	0.000275073	-	1.933757184
22	RY*(6)C1	609	0.000168915	-	0.837793345
23	RY*(7)C1	610	0.000105681	-	1.021104312
24	RY*(8)C1	611	0.000002005	-	1.288728336
25	RY*(9)C1	612	0.000002428	-	2.923595984
26	RY*(10)C1	613	0.000010425	-	0.686461063
27	RY*(11)C1	614	-0.000000000	-	1.441416680
28	RY*(12)C1	615	0.000000000	-	2.954291059
29	RY*(13)C1	616	0.000002249	-	1.659597716
30	RY*(14)C1	617	0.000001367	-	2.932865299
31	RY*(15)C1	618	0.000000092	-	22.945610125
32	RY*(16)C1	619	0.000000000	-	2.210496063
33	RY*(17)C1	620	-0.000000000	-	0.525298956
34	RY*(18)C1	621	-0.000000000	-	3.056981223
35	RY*(19)C1	622	0.000003345	-	1.082148424
36	RY*(20)C1	623	0.000000135	-	3.312348352
37	RY*(21)C1	624	0.000004413	-	1.146970161
38	RY*(22)C1	625	0.000001436	-	3.029721911
39	RY*(1)C2	626	0.009622239	-	0.887642542
40	RY*(2)C2	627	0.002719705	-	1.255316757
41	RY*(3)C2	628	0.001738457	-	0.569306254
42	RY*(4)C2	629	0.001164393	-	0.975841365
43	RY*(5)C2	630	0.000990726	-	2.133214344
44	RY*(6)C2	631	0.000599547	-	1.472109852
45	RY*(7)C2	632	0.000412232	-	2.469574728
46	RY*(8)C2	633	0.000101568	-	0.994809175
47	RY*(9)C2	634	0.000052412	-	1.672765170
48	RY*(10)C2	635	0.000001685	-	18.639234473
49	RY*(11)C2	636	-0.000000000	-	0.292282849
50	RY*(12)C2	637	-0.000000000	-	2.580743289
51	RY*(13)C2	638	0.000000275	-	2.556257104
52	RY*(14)C2	639	0.000000698	-	2.739877920
53	RY*(15)C2	640	0.000000000	-	2.495348632
54	RY*(16)C2	641	-0.000000000	-	2.206003162
55	RY*(17)C2	642	0.000001305	-	2.108846783
56	RY*(18)C2	643	-0.000000000	-	2.495518210
57	RY*(19)C2	644	0.000002200	-	2.171646871
58	RY*(20)C2	645	0.000000065	-	2.790741831
59	RY*(21)C2	646	0.000002225	-	2.859654272
60	RY*(22)C2	647	0.000002446	-	5.448769615
61	RY*(1)O3	648	0.006148775	-	0.812316224
62	RY*(2)O3	649	0.003099424	-	1.458424236
63	RY*(3)O3	650	0.002369581	-	1.830674731
64	RY*(4)O3	651	0.000895058	-	1.240227761
65	RY*(5)O3	652	0.000539866	-	1.297283139
66	RY*(6)O3	653	0.000208984	-	0.832729311
67	RY*(7)O3	654	0.000161581	-	1.710818175
68	RY*(8)O3	655	0.000030171	-	2.123922766
69	RY*(9)O3	656	0.000003506	-	4.882457351
70	RY*(10)O3	657	0.000002192	-	1.984076106
71	RY*(11)O3	658	-0.000000000	-	0.794756081
72	RY*(12)O3	659	0.000000000	-	4.856979258
73	RY*(13)O3	660	0.000009445	-	0.909427677
74	RY*(14)O3	661	0.000001501	-	6.757924459
75	RY*(15)O3	662	0.000001534	-	4.978285552
76	RY*(16)O3	663	0.000000000	-	6.623228059
77	RY*(17)O3	664	-0.000000000	-	1.384956282
78	RY*(18)O3	665	0.000000000	-	6.521198739
79	RY*(19)O3	666	0.000000024	-	49.034564677
80	RY*(20)O3	667	0.000000098	-	6.896182909
81	RY*(21)O3	668	0.000007103	-	0.801949691
82	RY*(22)O3	669	0.000000493	-	6.720363333
83	RY*(1)O4	670	0.001917112	-	1.140386668
84	RY*(2)O4	671	0.001381338	-	1.130654857
85	RY*(3)O4	672	0.000432868	-	0.936622875
86	RY*(4)O4	673	0.000192193	-	1.295324284
87	RY*(5)O4	674	0.000027437	-	1.851796616
88	RY*(6)O4	675	0.000001758	-	1.065447258
89	RY*(7)O4	676	0.000000003	-	49.537171913
90	RY*(8)O4	677	0.000000468	-	4.952649932
91	RY*(9)O4	678	0.000004107	-	1.695477522
92	RY*(10)O4	679	0.000002860	-	0.925287322
93	RY*(11)O4	680	0.000000399	-	0.569733207
94	RY*(12)O4	681	0.000000019	-	4.832620672
95	RY*(13)O4	682	0.000004467	-	1.858810885
96	RY*(14)O4	683	0.000000835	-	6.824207880
97	RY*(15)O4	684	0.000000175	-	2.147062334
98	RY*(16)O4	685	0.000000222	-	6.525820897
99	RY*(17)O4	686	0.000000081	-	2.061390493
100	RY*(18)O4	687	0.000000010	-	6.290324581
101	RY*(19)O4	688	0.000001137	-	4.926686917
102	RY*(20)O4	689	0.000000864	-	6.501048399
103	RY*(21)O4	690	0.000001249	-	2.415861026
104	RY*(22)O4	691	0.000000124	-	6.436810844
105	RY*(1)H5	692	0.002656234	-	0.770896893
106	RY*(2)H5	693	0.000125455	-	1.687470520
107	RY*(3)H5	694	0.000101605	-	2.294858561
108	RY*(4)H5	695	0.000071344	-	1.860979648
109	RY*(5)H5	696	0.000033104	-	2.563953586
110	RY*(1)H6	697	0.000771117	-	0.665350973
111	RY*(2)H6	698	0.000110517	-	1.954170569
112	RY*(3)H6	699	0.000107349	-	1.871719958
113	RY*(4)H6	700	0.000075290	-	2.135007469
114	RY*(5)H6	701	0.000033398	-	2.584228681
115	RY*(1)H7	702	0.000771117	-	0.665350973
116	RY*(2)H7	703	0.000110517	-	1.954170569
117	RY*(3)H7	704	0.000107349	-	1.871719958
118	RY*(4)H7	705	0.000075290	-	2.135007469
119	RY*(5)H7	706	0.000033398	-	2.584228682
120	RY*(1)H8	707	0.001450235	-	0.785758659
121	RY*(2)H8	708	0.000117871	-	2.023251288
122	RY*(3)H8	709	0.000125869	-	1.852981276
123	RY*(4)H8	710	0.000086771	-	2.243514332
124	RY*(5)H8	711	0.000038435	-	2.395722754
125	BD*(1)C1-C2		0.011866730	-	0.377108228
126	BD*(1)C1-H6		0.010567591	-	0.342847040
127	BD*(1)C1-H7		0.010567591	-	0.342847040
128	BD*(1)C1-H8		0.005325490	-	0.358958094
129	BD*(1)C2-O3		0.021032647	-	0.452425787
130	BD*(2)C2-O3		0.294479988	-	-0.086473910
131	BD*(1)C2-H5		0.026334551	-	0.344174320
132	BD*(1)O3-O4		0.015561534	-	0.169863600

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